1-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

C14H20N6O3S — CID 118722564

IUPAC1-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILESCN(C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1)c1cnc2[nH]ccc2n1
InChIInChI=1S/C14H20N6O3S/c1-19(12-8-16-13-11(18-12)5-6-15-13)14(21)17-10-4-3-7-20(9-10)24(2,22)23/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,15,16)(H,17,21)/t10-/m0/s1
InChIKeyGJAHMBFLWRYELA-JTQLQIEISA-N
MW352.42 g/mol
LogP0.53
Rot. Bonds3

About 1-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea

1-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (PubChem CID 118722564) has the molecular formula C14H20N6O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.

Molecular Properties

Compound Name1-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
PubChem CID118722564
Molecular FormulaC14H20N6O3S
Molecular Weight352.42 g/mol
Exact Mass352.13
IUPAC Name1-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
SMILESCN(C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1)c1cnc2[nH]ccc2n1
InChIInChI=1S/C14H20N6O3S/c1-19(12-8-16-13-11(18-12)5-6-15-13)14(21)17-10-4-3-7-20(9-10)24(2,22)23/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,15,16)(H,17,21)/t10-/m0/s1
InChIKeyGJAHMBFLWRYELA-JTQLQIEISA-N
XLogP0.53
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The IUPAC name of 1-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea (CID 118722564) is 1-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea.
What is the SMILES notation for 1-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The canonical SMILES for 1-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is CN(C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1)c1cnc2[nH]ccc2n1.
What is the InChIKey of 1-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
The InChIKey is GJAHMBFLWRYELA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N6O3S/c1-19(12-8-16-13-11(18-12)5-6-15-13)14(21)17-10-4-3-7-20(9-10)24(2,22)23/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,15,16)(H,17,21)/t10-/m0/s1.
What are the key properties of 1-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea?
1-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea has a molecular weight of 352.42 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea is sourced from PubChem (CID 118722564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).